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Np2ClF6

Alexandria ALEX

Alex-ID: agm097210657 · 空间群: P1 (#1)

基础信息

化学式
Np2ClF6
Alex-ID
agm097210657
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
165.18
ų
晶胞参数 a
4.5156
Å
晶胞参数 b
4.5764
Å
晶胞参数 c
8.1320
Å
α 角
94.82
°
β 角
92.55
°
γ 角
80.72
°

组成

元素组成(原子分数)
组成信息
化学式
Np2ClF6
Np
2.00 · 22.2%
Cl
1.00 · 11.1%
F
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0256
eV/atom
形成能
-3.5792
eV/atom
校正后总能量
-67.8714
eV
原始总能量
-67.8714
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0295
eV
费米能级态密度
10.8167
总磁矩
7.0000
μB

其他信息

原型 ID

AB2C6_549_spg148

分解产物

NpClF2 Np4F15 NpCl3

计算时间

2025-04-06 22:20:57

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097210657).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm097210657
data_agm097210657
_cell_length_a     4.51564
_cell_length_b     4.57635
_cell_length_c     8.13199
_cell_angle_alpha  94.81879
_cell_angle_beta   92.54935
_cell_angle_gamma  80.71706
_cell_volume       165.18005
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Np1 Np 0.97285 0.58041 0.03057 1.00000
  Np2 Np 0.16917 0.41890 0.48530 1.00000
  Cl1 Cl 0.75997 0.08316 0.88467 1.00000
  F1 F 0.45526 0.64727 0.05954 1.00000
  F2 F 0.67509 0.37223 0.49766 1.00000
  F3 F 0.24616 0.92782 0.52745 1.00000
  F4 F 0.18471 0.23250 0.21173 1.00000
  F5 F 0.13924 0.49728 0.75960 1.00000
  F6 F 0.89754 0.74043 0.29348 1.00000
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